2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid

C14H21NO2S — CID 116953739

IUPAC2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-14(2,13(16)17)9-12(15-3)10-5-7-11(18-4)8-6-10/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeySLJCQAOAXVZBMN-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.17
Rot. Bonds6

About 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid

2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid (PubChem CID 116953739) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
PubChem CID116953739
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-14(2,13(16)17)9-12(15-3)10-5-7-11(18-4)8-6-10/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeySLJCQAOAXVZBMN-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
CID 116953706
4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953732
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 116953240
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
2,2-dimethyl-4-(methylamino)-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116953757
N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
CID 115815034
N-methyl-1-(4-methylsulfanylphenyl)-3-phenylpropan-1-amine
CID 115794332
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
2-methyl-1-(methylamino)-1-(4-methylsulfanylphenyl)propan-2-ol
CID 116957246
1-(4-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 43481297
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid (CID 116953739) is 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid is CNC(CC(C)(C)C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid?
The InChIKey is SLJCQAOAXVZBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,13(16)17)9-12(15-3)10-5-7-11(18-4)8-6-10/h5-8,12,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid?
2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 116953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).